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Docking of small molecules to farnesoid X receptors using AutoDock Vina with the Convex-PL potential: lessons learned from D3R Grand Challenge 2
Maria Kadukova
,
Sergei Grudinin
Journal articles
hal-01591157v1
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VoroCNN: Deep convolutional neural network built on 3D Voronoi tessellation of protein structures
Ilia Igashov
,
Kliment Olechnovic
,
Maria Kadukova
,
Česlovas Venclovas
,
Sergei Grudinin
et al.
Journal articles
hal-02558004v1
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Convex-PL-R - Revisiting affinity predictions and virtual screening using physics-informed machine learning
Maria Kadukova
,
Vladimir Chupin
,
Sergei Grudinin
2021
Preprints, Working Papers, ...
hal-03342508v1
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Modeling SARS‐CoV‐2 proteins in the CASP‐commons experiment
Andriy Kryshtafovych
,
John Moult
,
Wendy M Billings
,
Dennis Della Corte
,
Krzysztof Fidelis
et al.
Proteins - Structure, Function and Bioinformatics, 2021, 89 (12), pp.1987-1996. ⟨10.1002/prot.26231⟩
Journal articles
hal-03454382v1
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Development of novel algorithms for data-driven prediction of interactions between proteins and small molecules
Maria Kadukova
Other [cs.OH]. Université Grenoble Alpes [2020-..]; Moscow Institute of Physics and Technology (Moscou), 2021. English. ⟨NNT : 2021GRALM006⟩
Theses
tel-03400308v1
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Predicting binding poses and affinities for protein-ligand complexes in the 2015 D3R Grand Challenge using a physical model with a statistical parameter estimation
Sergei Grudinin
,
Maria Kadukova
,
Andreas Eisenbarth
,
Simon Marillet
,
Frédéric Cazals
et al.
Journal articles
hal-01377738v1
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Knodle: A Support Vector Machines-Based Automatic Perception of Organic Molecules from 3D Coordinates
Maria Kadukova
,
Sergei Grudinin
Journal articles
hal-01381010v1
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Convex-PL: a novel knowledge-based potential for protein-ligand interactions deduced from structural databases using convex optimization
Maria Kadukova
,
Sergei Grudinin
Journal articles
hal-01591154v1
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Hydroxylation of antitubercular drug candidate, SQ109, by mycobacterial cytochrome P450
Sergey Bukhdruker
,
Tatsiana Varaksa
,
Irina Grabovec
,
Egor Marin
,
Polina Shabunya
et al.
Journal articles
hal-02931707v1
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KORP-PL: a coarse-grained knowledge-based scoring function for protein-ligand interactions
Maria Kadukova
,
Karina dos Santos Machado
,
Pablo Chacón
,
Sergei Grudinin
Journal articles
hal-02931666v1
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Blind prediction of homo‐ and hetero‐ protein complexes: The CASP13‐CAPRI experiment
Marc Lensink
,
Guillaume Brysbaert
,
Nurul Nadzirin
,
Sameer Velankar
,
Raphaël A.G. Chaleil
et al.
Proteins - Structure, Function and Bioinformatics, 2019, 87 (12), pp.1200-1221. ⟨10.1002/prot.25838⟩
Journal articles
hal-02320974v1
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Docking rigid macrocycles using Convex-PL, AutoDock Vina, and RDKit in the D3R Grand Challenge 4
Maria Kadukova
,
Vladimir Chupin
,
Sergei Grudinin
Journal articles
hal-02434514v1
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